REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j8u_1_M DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRS KVAVTGGKVT LScHQTNNHD YMYWYRQDTG HGLRLIHYSY DATA SEQUENCE VADSTEKGDI PDXGYKASRP SQENFSLILE LASLSQTAVY FcASSDWVSY DATA SEQUENCE XXXXEQYFGP GTRLTLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY ALSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.520 176.600 -0.134 0.000 1.382 1 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 1 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 2 A N 0.268 122.952 122.820 -0.225 0.000 2.331 2 A HA 0.944 5.265 4.320 0.002 0.000 0.283 2 A C 0.421 177.894 177.584 -0.185 0.000 1.142 2 A CA 0.331 52.164 52.037 -0.340 0.000 0.812 2 A CB 0.510 19.011 19.000 -0.831 0.000 1.074 2 A HN 2.193 nan 8.150 nan 0.000 0.497 3 A N 1.909 124.654 122.820 -0.126 0.000 2.455 3 A HA 0.654 4.975 4.320 0.002 0.000 0.300 3 A C -1.056 176.527 177.584 -0.003 0.000 1.040 3 A CA -0.403 51.618 52.037 -0.027 0.000 0.697 3 A CB 1.423 20.417 19.000 -0.010 0.000 1.265 3 A HN 1.203 nan 8.150 nan 0.000 0.407 4 V N 1.784 121.731 119.914 0.055 0.000 2.604 4 V HA 0.797 4.918 4.120 0.002 0.000 0.305 4 V C 0.196 176.344 176.094 0.090 0.000 1.043 4 V CA -0.239 62.101 62.300 0.065 0.000 0.888 4 V CB 1.953 33.831 31.823 0.091 0.000 0.995 4 V HN 1.147 nan 8.190 nan 0.000 0.429 5 T N 1.736 116.349 114.554 0.098 0.000 2.908 5 T HA 0.783 5.134 4.350 0.002 0.000 0.290 5 T C -0.848 173.925 174.700 0.122 0.000 1.034 5 T CA -0.840 61.330 62.100 0.116 0.000 1.010 5 T CB 2.223 71.170 68.868 0.133 0.000 1.068 5 T HN 0.595 nan 8.240 nan 0.000 0.481 6 Q N 0.650 120.518 119.800 0.115 0.000 2.394 6 Q HA 0.707 5.048 4.340 0.002 0.000 0.273 6 Q C -1.206 174.862 176.000 0.113 0.000 1.089 6 Q CA -1.059 54.826 55.803 0.137 0.000 0.812 6 Q CB 2.495 31.323 28.738 0.149 0.000 1.353 6 Q HN 0.992 nan 8.270 nan 0.000 0.438 7 S N 0.388 116.163 115.700 0.125 0.000 2.566 7 S HA 0.639 5.110 4.470 0.002 0.000 0.273 7 S C -2.969 171.670 174.600 0.065 0.000 1.157 7 S CA -1.357 56.889 58.200 0.075 0.000 0.938 7 S CB 1.748 64.980 63.200 0.053 0.000 1.087 7 S HN 0.244 nan 8.310 nan 0.000 0.474 8 P HA 0.473 nan 4.420 nan 0.000 0.276 8 P C 0.402 177.708 177.300 0.011 0.000 1.252 8 P CA -0.773 62.334 63.100 0.013 0.000 0.802 8 P CB 0.605 32.300 31.700 -0.009 0.000 1.035 9 R N -0.509 119.980 120.500 -0.018 0.000 2.246 9 R HA 0.177 4.518 4.340 0.002 0.000 0.199 9 R C 0.547 176.786 176.300 -0.101 0.000 0.984 9 R CA 0.657 56.724 56.100 -0.054 0.000 1.015 9 R CB -0.223 30.032 30.300 -0.074 0.000 0.930 9 R HN 0.487 nan 8.270 nan 0.000 0.475 10 S N 0.398 116.045 115.700 -0.088 0.000 2.543 10 S HA 0.519 4.990 4.470 0.002 0.000 0.271 10 S C -1.748 172.839 174.600 -0.022 0.000 1.148 10 S CA -0.760 57.410 58.200 -0.050 0.000 0.914 10 S CB 1.581 64.675 63.200 -0.178 0.000 1.096 10 S HN 0.035 nan 8.310 nan 0.000 0.471 11 K N 2.992 123.395 120.400 0.005 0.000 2.535 11 K HA 0.674 4.995 4.320 0.002 0.000 0.251 11 K C -2.049 174.490 176.600 -0.101 0.000 0.942 11 K CA -0.516 55.740 56.287 -0.052 0.000 0.798 11 K CB 1.855 34.333 32.500 -0.038 0.000 1.267 11 K HN 0.452 nan 8.250 nan 0.000 0.434 12 V N 3.047 122.870 119.914 -0.152 0.000 2.448 12 V HA 0.900 5.021 4.120 0.002 0.000 0.295 12 V C -0.468 175.590 176.094 -0.060 0.000 1.025 12 V CA -0.571 61.638 62.300 -0.152 0.000 0.859 12 V CB 1.142 32.831 31.823 -0.223 0.000 0.988 12 V HN 0.909 nan 8.190 nan 0.000 0.431 13 A N 4.023 126.828 122.820 -0.024 0.000 2.469 13 A HA 0.901 5.222 4.320 0.002 0.000 0.299 13 A C -0.914 176.687 177.584 0.028 0.000 1.098 13 A CA -0.667 51.369 52.037 -0.002 0.000 0.737 13 A CB 2.109 21.098 19.000 -0.018 0.000 1.312 13 A HN 0.742 nan 8.150 nan 0.000 0.414 14 V N 0.929 120.862 119.914 0.032 0.000 2.716 14 V HA 0.577 4.698 4.120 0.002 0.000 0.304 14 V C 0.738 176.849 176.094 0.030 0.000 1.053 14 V CA 0.247 62.575 62.300 0.047 0.000 0.984 14 V CB 1.766 33.621 31.823 0.053 0.000 1.021 14 V HN 1.255 nan 8.190 nan 0.000 0.467 15 T N 2.551 117.128 114.554 0.038 0.000 2.867 15 T HA 0.439 4.790 4.350 0.002 0.000 0.297 15 T C 1.086 175.792 174.700 0.009 0.000 0.989 15 T CA 0.393 62.507 62.100 0.024 0.000 1.159 15 T CB 0.500 69.390 68.868 0.036 0.000 0.928 15 T HN 2.125 nan 8.240 nan 0.000 0.538 16 G N 2.203 110.999 108.800 -0.007 0.000 2.194 16 G HA2 -0.072 3.889 3.960 0.002 0.000 0.236 16 G HA3 -0.072 3.889 3.960 0.002 0.000 0.236 16 G C 0.428 175.316 174.900 -0.021 0.000 0.987 16 G CA -0.150 44.941 45.100 -0.014 0.000 0.635 16 G HN 1.298 nan 8.290 nan 0.000 0.520 17 G N -0.157 108.631 108.800 -0.020 0.000 2.507 17 G HA2 0.516 4.477 3.960 0.002 0.000 0.271 17 G HA3 0.516 4.477 3.960 0.002 0.000 0.271 17 G C -0.120 174.753 174.900 -0.046 0.000 1.189 17 G CA 0.070 45.155 45.100 -0.025 0.000 0.859 17 G HN 0.437 nan 8.290 nan 0.000 0.542 18 K N 0.273 120.643 120.400 -0.049 0.000 2.258 18 K HA 0.460 4.781 4.320 0.002 0.000 0.284 18 K C -0.847 175.705 176.600 -0.080 0.000 1.051 18 K CA -0.407 55.839 56.287 -0.069 0.000 0.923 18 K CB 0.970 33.434 32.500 -0.060 0.000 1.046 18 K HN 0.170 nan 8.250 nan 0.000 0.474 19 V N 3.453 123.300 119.914 -0.111 0.000 2.487 19 V HA 0.335 4.456 4.120 0.002 0.000 0.298 19 V C -0.606 175.387 176.094 -0.169 0.000 1.028 19 V CA -0.843 61.378 62.300 -0.131 0.000 0.860 19 V CB 1.868 33.601 31.823 -0.150 0.000 0.991 19 V HN 0.829 nan 8.190 nan 0.000 0.427 20 T N 6.174 120.637 114.554 -0.152 0.000 2.812 20 T HA 0.688 5.038 4.350 0.002 0.000 0.282 20 T C -0.559 174.036 174.700 -0.175 0.000 0.990 20 T CA -0.376 61.621 62.100 -0.171 0.000 0.960 20 T CB 1.191 69.990 68.868 -0.115 0.000 0.948 20 T HN 0.395 nan 8.240 nan 0.000 0.438 21 L N 2.652 123.719 121.223 -0.261 0.000 2.319 21 L HA 0.533 4.874 4.340 0.002 0.000 0.281 21 L C 0.227 177.086 176.870 -0.019 0.000 1.005 21 L CA -0.722 53.994 54.840 -0.207 0.000 0.828 21 L CB 1.618 43.400 42.059 -0.462 0.000 1.227 21 L HN 0.573 nan 8.230 nan 0.000 0.415 22 S N 1.334 117.113 115.700 0.131 0.000 2.617 22 S HA 0.529 5.000 4.470 0.002 0.000 0.283 22 S C -0.677 174.135 174.600 0.353 0.000 1.189 22 S CA -0.548 57.784 58.200 0.221 0.000 1.036 22 S CB 1.887 65.161 63.200 0.124 0.000 1.014 22 S HN 0.707 nan 8.310 nan 0.000 0.522 23 c N 3.412 122.206 118.600 0.322 0.000 2.608 23 c HA 0.548 5.119 4.570 0.002 0.000 0.325 23 c C -1.085 173.137 174.090 0.220 0.000 1.147 23 c CA -0.520 55.936 56.329 0.211 0.000 1.359 23 c CB 0.507 43.027 42.510 0.017 0.000 1.912 23 c HN 1.029 nan 8.230 nan 0.000 0.466 24 H N 5.408 124.522 119.070 0.073 0.000 2.600 24 H HA 0.532 5.089 4.556 0.001 0.000 0.357 24 H C -1.389 173.962 175.328 0.039 0.000 1.106 24 H CA -0.029 56.054 56.048 0.058 0.000 1.193 24 H CB 2.040 31.832 29.762 0.050 0.000 1.594 24 H HN 0.840 nan 8.280 nan 0.000 0.526 25 Q N 3.922 123.433 119.800 -0.481 0.000 2.284 25 Q HA 0.197 4.538 4.340 0.002 0.000 0.269 25 Q C -1.331 174.409 176.000 -0.432 0.000 1.026 25 Q CA -0.646 54.963 55.803 -0.323 0.000 0.831 25 Q CB 1.899 30.567 28.738 -0.117 0.000 1.322 25 Q HN 0.753 nan 8.270 nan 0.000 0.419 26 T N 2.536 116.908 114.554 -0.304 0.000 3.269 26 T HA 0.229 4.580 4.350 0.002 0.000 0.269 26 T C 0.333 174.904 174.700 -0.215 0.000 0.993 26 T CA -0.345 61.619 62.100 -0.225 0.000 0.909 26 T CB -0.088 68.711 68.868 -0.116 0.000 1.115 26 T HN 0.455 nan 8.240 nan 0.000 0.543 27 N N 2.318 120.840 118.700 -0.297 0.000 2.398 27 N HA 0.034 4.775 4.740 0.002 0.000 0.188 27 N C 0.717 175.914 175.510 -0.521 0.000 1.122 27 N CA 0.019 52.775 53.050 -0.489 0.000 0.866 27 N CB -0.101 37.912 38.487 -0.790 0.000 0.970 27 N HN 0.288 nan 8.380 nan 0.000 0.462 28 N N 0.855 119.383 118.700 -0.288 0.000 2.747 28 N HA -0.213 4.528 4.740 0.002 0.000 0.249 28 N C -1.189 174.286 175.510 -0.059 0.000 1.107 28 N CA 0.588 53.549 53.050 -0.148 0.000 0.707 28 N CB -2.055 36.372 38.487 -0.100 0.000 1.054 28 N HN 0.544 nan 8.380 nan 0.000 0.555 29 H N -0.838 118.229 119.070 -0.004 0.000 2.487 29 H HA 0.186 4.743 4.556 0.002 0.000 0.333 29 H C 0.476 175.814 175.328 0.015 0.000 1.114 29 H CA -0.778 55.296 56.048 0.044 0.000 1.310 29 H CB 1.070 30.867 29.762 0.057 0.000 1.462 29 H HN 0.089 nan 8.280 nan 0.000 0.516 30 D N 1.089 121.604 120.400 0.192 0.000 2.277 30 D HA -0.029 4.612 4.640 0.002 0.000 0.209 30 D C -0.474 175.712 176.300 -0.190 0.000 0.970 30 D CA 0.798 54.781 54.000 -0.029 0.000 0.874 30 D CB 0.302 41.055 40.800 -0.079 0.000 0.982 30 D HN 0.416 nan 8.370 nan 0.000 0.504 31 Y N 0.446 120.706 120.300 -0.066 0.000 2.327 31 Y HA 0.473 5.024 4.550 0.001 0.000 0.336 31 Y C 0.359 176.005 175.900 -0.424 0.000 1.035 31 Y CA -0.270 57.682 58.100 -0.247 0.000 1.165 31 Y CB 0.715 39.075 38.460 -0.167 0.000 1.181 31 Y HN -0.327 nan 8.280 nan 0.000 0.494 32 M N 3.945 123.206 119.600 -0.565 0.000 2.457 32 M HA 0.493 4.974 4.480 0.002 0.000 0.300 32 M C -1.653 174.306 176.300 -0.569 0.000 1.141 32 M CA -0.774 54.227 55.300 -0.498 0.000 0.901 32 M CB 2.458 34.830 32.600 -0.381 0.000 1.687 32 M HN 0.527 nan 8.290 nan 0.000 0.449 33 Y N -0.576 119.771 120.300 0.078 0.000 2.570 33 Y HA 0.547 5.097 4.550 0.001 0.000 0.345 33 Y C -1.349 174.585 175.900 0.056 0.000 1.014 33 Y CA -0.774 57.408 58.100 0.136 0.000 1.063 33 Y CB 1.575 40.026 38.460 -0.015 0.000 1.272 33 Y HN 0.637 nan 8.280 nan 0.000 0.477 34 W N 1.960 123.440 121.300 0.300 0.000 2.554 34 W HA 0.578 5.239 4.660 0.002 0.000 0.324 34 W C -1.485 175.061 176.519 0.045 0.000 1.018 34 W CA -0.556 56.912 57.345 0.205 0.000 1.243 34 W CB 1.111 30.645 29.460 0.122 0.000 1.345 34 W HN 0.408 nan 8.180 nan 0.000 0.441 35 Y N 2.335 122.994 120.300 0.597 0.000 2.528 35 Y HA 0.639 5.190 4.550 0.001 0.000 0.335 35 Y C 0.400 176.560 175.900 0.433 0.000 1.093 35 Y CA -1.255 57.111 58.100 0.443 0.000 1.134 35 Y CB 1.737 40.452 38.460 0.424 0.000 1.253 35 Y HN 0.318 nan 8.280 nan 0.000 0.478 36 R N 0.974 121.702 120.500 0.379 0.000 2.750 36 R HA 0.611 4.952 4.340 0.002 0.000 0.281 36 R C -1.645 174.717 176.300 0.103 0.000 0.972 36 R CA -1.100 55.043 56.100 0.072 0.000 0.912 36 R CB 2.100 32.245 30.300 -0.259 0.000 1.187 36 R HN 0.692 nan 8.270 nan 0.000 0.464 37 Q N 1.524 121.355 119.800 0.052 0.000 2.340 37 Q HA 0.245 4.586 4.340 0.002 0.000 0.268 37 Q C -1.393 174.611 176.000 0.007 0.000 1.031 37 Q CA -0.766 55.087 55.803 0.082 0.000 0.804 37 Q CB 2.085 30.955 28.738 0.220 0.000 1.286 37 Q HN 0.639 nan 8.270 nan 0.000 0.448 38 D N 3.584 124.000 120.400 0.026 0.000 2.460 38 D HA 0.150 4.790 4.640 0.002 0.000 0.232 38 D C -0.633 175.701 176.300 0.056 0.000 1.079 38 D CA 0.010 54.027 54.000 0.029 0.000 0.864 38 D CB 1.475 42.297 40.800 0.038 0.000 1.048 38 D HN 0.758 nan 8.370 nan 0.000 0.523 39 T N 1.072 115.648 114.554 0.037 0.000 3.803 39 T HA -0.157 4.194 4.350 0.002 0.000 0.376 39 T C 1.102 175.827 174.700 0.042 0.000 0.761 39 T CA 0.670 62.796 62.100 0.044 0.000 1.962 39 T CB -1.443 67.465 68.868 0.067 0.000 1.780 39 T HN 0.897 nan 8.240 nan 0.000 0.771 40 G N 0.435 109.221 108.800 -0.024 0.000 2.179 40 G HA2 -0.291 3.670 3.960 0.002 0.000 0.257 40 G HA3 -0.291 3.670 3.960 0.002 0.000 0.257 40 G C -0.178 174.504 174.900 -0.364 0.000 1.010 40 G CA 0.577 45.583 45.100 -0.157 0.000 0.736 40 G HN 1.009 nan 8.290 nan 0.000 0.513 41 H N -0.729 118.325 119.070 -0.027 0.000 2.954 41 H HA 0.538 5.095 4.556 0.002 0.000 0.361 41 H C 0.525 175.835 175.328 -0.028 0.000 1.122 41 H CA 0.247 56.274 56.048 -0.034 0.000 1.217 41 H CB 1.592 31.340 29.762 -0.023 0.000 1.776 41 H HN 1.518 nan 8.280 nan 0.000 0.533 42 G N 1.363 110.215 108.800 0.087 0.000 2.862 42 G HA2 -0.135 3.826 3.960 0.002 0.000 0.686 42 G HA3 -0.135 3.826 3.960 0.002 0.000 0.686 42 G C -1.296 173.612 174.900 0.014 0.000 1.134 42 G CA -0.594 44.534 45.100 0.046 0.000 0.791 42 G HN 0.480 nan 8.290 nan 0.000 0.592 43 L N 2.351 123.584 121.223 0.016 0.000 2.480 43 L HA 0.539 4.880 4.340 0.002 0.000 0.253 43 L C 0.639 177.640 176.870 0.218 0.000 1.324 43 L CA -0.529 54.336 54.840 0.041 0.000 0.916 43 L CB 0.561 42.516 42.059 -0.172 0.000 1.160 43 L HN 0.667 nan 8.230 nan 0.000 0.503 44 R N 1.496 122.135 120.500 0.233 0.000 2.410 44 R HA 0.500 4.841 4.340 0.002 0.000 0.288 44 R C -0.725 175.727 176.300 0.254 0.000 1.051 44 R CA -0.976 55.254 56.100 0.216 0.000 1.021 44 R CB 1.479 31.843 30.300 0.107 0.000 1.032 44 R HN 0.293 nan 8.270 nan 0.000 0.481 45 L N 3.257 124.554 121.223 0.124 0.000 2.349 45 L HA 0.201 4.542 4.340 0.002 0.000 0.275 45 L C 0.406 177.240 176.870 -0.060 0.000 1.115 45 L CA 0.589 55.360 54.840 -0.115 0.000 0.820 45 L CB 0.842 42.821 42.059 -0.134 0.000 1.135 45 L HN 0.686 nan 8.230 nan 0.000 0.445 46 I N 2.688 123.220 120.570 -0.063 0.000 3.132 46 I HA 0.183 4.354 4.170 0.002 0.000 0.255 46 I C 0.137 176.113 176.117 -0.235 0.000 1.118 46 I CA -0.157 61.048 61.300 -0.157 0.000 1.463 46 I CB 0.059 37.943 38.000 -0.194 0.000 1.356 46 I HN 0.474 nan 8.210 nan 0.000 0.463 47 H N -0.618 118.576 119.070 0.207 0.000 3.012 47 H HA 0.441 4.998 4.556 0.001 0.000 0.367 47 H C -1.703 173.924 175.328 0.499 0.000 1.211 47 H CA -0.571 55.654 56.048 0.294 0.000 1.139 47 H CB 2.510 32.415 29.762 0.239 0.000 1.838 47 H HN 0.021 nan 8.280 nan 0.000 0.550 48 Y N -1.013 119.532 120.300 0.409 0.000 2.615 48 Y HA 0.651 5.202 4.550 0.001 0.000 0.341 48 Y C -0.944 174.919 175.900 -0.062 0.000 1.089 48 Y CA -1.021 57.178 58.100 0.166 0.000 1.049 48 Y CB 1.848 40.376 38.460 0.113 0.000 1.296 48 Y HN 0.445 nan 8.280 nan 0.000 0.470 49 S N 1.100 116.591 115.700 -0.348 0.000 2.614 49 S HA 0.366 4.837 4.470 0.002 0.000 0.275 49 S C -0.922 173.400 174.600 -0.463 0.000 1.161 49 S CA -0.592 57.270 58.200 -0.565 0.000 0.969 49 S CB 0.277 62.927 63.200 -0.917 0.000 1.059 49 S HN 0.873 nan 8.310 nan 0.000 0.482 50 Y N 3.342 123.419 120.300 -0.372 0.000 2.458 50 Y HA 0.722 5.272 4.550 0.001 0.000 0.254 50 Y C 0.328 175.926 175.900 -0.503 0.000 1.120 50 Y CA -0.373 57.341 58.100 -0.643 0.000 1.282 50 Y CB 0.084 38.172 38.460 -0.620 0.000 1.109 50 Y HN 0.398 nan 8.280 nan 0.000 0.526 51 V N 0.421 120.008 119.914 -0.545 0.000 3.178 51 V HA 0.810 4.931 4.120 0.002 0.000 0.302 51 V C -0.743 175.158 176.094 -0.321 0.000 1.262 51 V CA -1.161 60.938 62.300 -0.336 0.000 1.030 51 V CB 1.666 33.363 31.823 -0.209 0.000 1.074 51 V HN 0.401 nan 8.190 nan 0.000 0.438 52 A N 2.570 125.271 122.820 -0.198 0.000 2.483 52 A HA 0.491 4.812 4.320 0.002 0.000 0.238 52 A C 0.556 178.059 177.584 -0.135 0.000 1.070 52 A CA 0.926 52.876 52.037 -0.144 0.000 0.770 52 A CB -0.250 18.698 19.000 -0.085 0.000 1.008 52 A HN 1.390 nan 8.150 nan 0.000 0.497 53 D N -0.949 119.391 120.400 -0.101 0.000 2.945 53 D HA -0.127 4.514 4.640 0.002 0.000 0.225 53 D C -0.080 176.150 176.300 -0.116 0.000 1.158 53 D CA 1.907 55.858 54.000 -0.081 0.000 0.805 53 D CB -1.442 39.322 40.800 -0.060 0.000 1.098 53 D HN 0.681 nan 8.370 nan 0.000 0.426 54 S N -0.646 114.945 115.700 -0.181 0.000 2.603 54 S HA 0.592 5.062 4.470 0.002 0.000 0.274 54 S C -0.630 173.795 174.600 -0.292 0.000 1.168 54 S CA 0.042 58.098 58.200 -0.240 0.000 0.963 54 S CB 1.640 64.637 63.200 -0.338 0.000 1.078 54 S HN 0.216 nan 8.310 nan 0.000 0.477 55 T N 1.561 115.995 114.554 -0.199 0.000 2.893 55 T HA 0.771 5.122 4.350 0.002 0.000 0.291 55 T C -1.311 173.286 174.700 -0.172 0.000 1.028 55 T CA -0.857 61.150 62.100 -0.156 0.000 0.995 55 T CB 1.806 70.677 68.868 0.006 0.000 1.051 55 T HN 0.446 nan 8.240 nan 0.000 0.470 56 E N 1.293 121.333 120.200 -0.267 0.000 2.256 56 E HA 0.376 4.727 4.350 0.002 0.000 0.267 56 E C -0.578 175.959 176.600 -0.106 0.000 0.892 56 E CA -0.920 55.272 56.400 -0.346 0.000 0.775 56 E CB 2.384 31.546 29.700 -0.896 0.000 1.207 56 E HN 0.586 nan 8.360 nan 0.000 0.420 57 K N 0.818 121.236 120.400 0.030 0.000 2.298 57 K HA 0.371 4.692 4.320 0.002 0.000 0.280 57 K C 0.551 177.180 176.600 0.047 0.000 1.032 57 K CA -0.200 56.104 56.287 0.029 0.000 0.958 57 K CB 1.059 33.597 32.500 0.063 0.000 0.978 57 K HN 0.574 nan 8.250 nan 0.000 0.472 58 G N 1.320 110.080 108.800 -0.066 0.000 2.773 58 G HA2 -0.018 3.943 3.960 0.002 0.000 0.186 58 G HA3 -0.018 3.943 3.960 0.002 0.000 0.186 58 G C 0.324 175.249 174.900 0.042 0.000 1.411 58 G CA -0.244 44.927 45.100 0.118 0.000 1.054 58 G HN 0.548 nan 8.290 nan 0.000 0.579 59 D N -0.057 120.362 120.400 0.032 0.000 2.097 59 D HA -0.076 4.565 4.640 0.002 0.000 0.197 59 D C 1.280 177.586 176.300 0.010 0.000 0.984 59 D CA 1.236 55.254 54.000 0.030 0.000 0.826 59 D CB 0.019 40.842 40.800 0.039 0.000 0.973 59 D HN 0.374 nan 8.370 nan 0.000 0.460 60 I N -1.794 118.760 120.570 -0.026 0.000 2.668 60 I HA 0.285 4.456 4.170 0.002 0.000 0.276 60 I C -2.390 173.689 176.117 -0.063 0.000 1.139 60 I CA -1.793 59.499 61.300 -0.013 0.000 1.133 60 I CB 2.121 40.131 38.000 0.018 0.000 1.327 60 I HN -0.308 nan 8.210 nan 0.000 0.520 61 P HA 0.156 nan 4.420 nan 0.000 0.251 61 P C -0.023 177.424 177.300 0.245 0.000 1.223 61 P CA 0.405 63.463 63.100 -0.069 0.000 0.796 61 P CB 0.276 31.902 31.700 -0.123 0.000 1.068 65 Y N 1.865 122.201 120.300 0.059 0.000 2.330 65 Y HA 0.738 5.289 4.550 0.002 0.000 0.336 65 Y C 0.350 176.285 175.900 0.058 0.000 1.036 65 Y CA -0.415 57.723 58.100 0.063 0.000 1.125 65 Y CB 1.788 40.350 38.460 0.171 0.000 1.194 65 Y HN -0.151 nan 8.280 nan 0.000 0.469 66 K N 2.025 122.424 120.400 -0.003 0.000 2.426 66 K HA 0.865 5.186 4.320 0.002 0.000 0.251 66 K C -1.261 175.112 176.600 -0.378 0.000 0.941 66 K CA -1.066 55.086 56.287 -0.225 0.000 0.808 66 K CB 2.566 34.984 32.500 -0.137 0.000 1.265 66 K HN 0.696 nan 8.250 nan 0.000 0.432 67 A N 0.884 123.398 122.820 -0.509 0.000 2.374 67 A HA 0.704 5.024 4.320 0.002 0.000 0.317 67 A C -1.041 176.463 177.584 -0.134 0.000 1.094 67 A CA -0.607 51.212 52.037 -0.363 0.000 0.765 67 A CB 1.846 20.665 19.000 -0.302 0.000 1.268 67 A HN 0.460 nan 8.150 nan 0.000 0.438 68 S N -0.190 115.483 115.700 -0.046 0.000 2.571 68 S HA 0.621 5.092 4.470 0.002 0.000 0.284 68 S C -0.918 173.834 174.600 0.253 0.000 1.128 68 S CA -0.563 57.675 58.200 0.064 0.000 0.970 68 S CB 1.110 64.306 63.200 -0.007 0.000 1.039 68 S HN 0.756 nan 8.310 nan 0.000 0.485 69 R N 5.279 125.912 120.500 0.220 0.000 2.335 69 R HA 0.473 4.814 4.340 0.002 0.000 0.302 69 R C -1.922 174.421 176.300 0.072 0.000 1.147 69 R CA -1.991 54.230 56.100 0.202 0.000 1.111 69 R CB 0.903 31.207 30.300 0.008 0.000 1.122 69 R HN 0.400 nan 8.270 nan 0.000 0.557 70 P HA -0.033 nan 4.420 nan 0.000 0.220 70 P C -0.457 176.859 177.300 0.026 0.000 1.152 70 P CA 0.752 63.878 63.100 0.043 0.000 0.812 70 P CB 0.455 32.187 31.700 0.053 0.000 0.792 71 S N -2.613 113.107 115.700 0.034 0.000 2.752 71 S HA 0.226 4.697 4.470 0.002 0.000 0.284 71 S C 0.988 175.583 174.600 -0.009 0.000 1.189 71 S CA -0.733 57.475 58.200 0.012 0.000 0.835 71 S CB 1.360 64.579 63.200 0.031 0.000 1.192 71 S HN -0.081 nan 8.310 nan 0.000 0.506 72 Q N 0.092 119.877 119.800 -0.024 0.000 2.119 72 Q HA -0.123 4.218 4.340 0.002 0.000 0.201 72 Q C 1.259 177.232 176.000 -0.046 0.000 0.972 72 Q CA 1.932 57.706 55.803 -0.049 0.000 0.847 72 Q CB -0.190 28.522 28.738 -0.043 0.000 0.903 72 Q HN 0.762 nan 8.270 nan 0.000 0.433 73 E N 0.497 120.680 120.200 -0.027 0.000 2.051 73 E HA -0.012 4.339 4.350 0.002 0.000 0.189 73 E C -0.068 176.534 176.600 0.004 0.000 0.979 73 E CA 0.709 57.061 56.400 -0.080 0.000 0.803 73 E CB 0.135 29.797 29.700 -0.063 0.000 0.761 73 E HN 0.294 nan 8.360 nan 0.000 0.451 74 N N -0.315 118.457 118.700 0.120 0.000 2.473 74 N HA 0.370 5.111 4.740 0.002 0.000 0.291 74 N C -1.358 174.315 175.510 0.272 0.000 1.083 74 N CA -0.420 52.753 53.050 0.205 0.000 0.951 74 N CB 0.997 39.605 38.487 0.202 0.000 1.164 74 N HN -0.069 nan 8.380 nan 0.000 0.480 75 F N 1.210 121.229 119.950 0.114 0.000 2.653 75 F HA 0.410 4.938 4.527 0.002 0.000 0.327 75 F C -1.099 174.916 175.800 0.358 0.000 1.195 75 F CA -0.809 57.287 58.000 0.160 0.000 0.993 75 F CB 0.975 40.027 39.000 0.088 0.000 1.259 75 F HN 0.288 nan 8.300 nan 0.000 0.478 76 S N 5.707 121.425 115.700 0.031 0.000 2.525 76 S HA 0.721 5.192 4.470 0.002 0.000 0.290 76 S C -1.256 173.100 174.600 -0.406 0.000 1.152 76 S CA -0.564 57.591 58.200 -0.075 0.000 1.072 76 S CB 1.810 64.981 63.200 -0.048 0.000 1.027 76 S HN 0.607 nan 8.310 nan 0.000 0.500 77 L N 3.866 124.729 121.223 -0.599 0.000 2.305 77 L HA 0.641 4.982 4.340 0.002 0.000 0.284 77 L C -1.408 175.157 176.870 -0.509 0.000 1.013 77 L CA -0.256 54.084 54.840 -0.833 0.000 0.819 77 L CB 0.654 41.726 42.059 -1.644 0.000 1.227 77 L HN 0.604 nan 8.230 nan 0.000 0.417 78 I N 5.897 126.259 120.570 -0.346 0.000 2.433 78 I HA 0.385 4.556 4.170 0.002 0.000 0.292 78 I C -0.844 175.145 176.117 -0.214 0.000 1.001 78 I CA -0.609 60.544 61.300 -0.245 0.000 1.119 78 I CB 1.615 39.506 38.000 -0.181 0.000 1.289 78 I HN 0.398 nan 8.210 nan 0.000 0.438 79 L N 5.891 126.981 121.223 -0.221 0.000 2.295 79 L HA 0.427 4.768 4.340 0.002 0.000 0.281 79 L C 1.027 177.797 176.870 -0.166 0.000 1.018 79 L CA -0.575 54.126 54.840 -0.231 0.000 0.841 79 L CB 1.286 43.182 42.059 -0.273 0.000 1.218 79 L HN 0.626 nan 8.230 nan 0.000 0.424 80 E N 3.197 123.312 120.200 -0.142 0.000 2.028 80 E HA 0.024 4.374 4.350 0.002 0.000 0.191 80 E C 0.224 176.771 176.600 -0.089 0.000 0.988 80 E CA 1.254 57.594 56.400 -0.100 0.000 0.799 80 E CB 0.250 29.902 29.700 -0.080 0.000 0.755 80 E HN 0.499 nan 8.360 nan 0.000 0.447 81 L N 0.938 122.101 121.223 -0.099 0.000 2.377 81 L HA 0.392 4.733 4.340 0.002 0.000 0.270 81 L C -0.473 176.339 176.870 -0.097 0.000 0.991 81 L CA -0.757 54.035 54.840 -0.079 0.000 0.851 81 L CB 1.794 43.819 42.059 -0.057 0.000 1.218 81 L HN -0.114 nan 8.230 nan 0.000 0.420 82 A N 2.585 125.356 122.820 -0.083 0.000 2.450 82 A HA 0.616 4.937 4.320 0.002 0.000 0.255 82 A C 0.371 177.932 177.584 -0.039 0.000 1.096 82 A CA -0.123 51.867 52.037 -0.078 0.000 0.778 82 A CB 0.388 19.353 19.000 -0.058 0.000 1.031 82 A HN 0.698 nan 8.150 nan 0.000 0.494 83 S N 1.816 117.497 115.700 -0.032 0.000 2.677 83 S HA 0.586 5.056 4.470 0.002 0.000 0.304 83 S C 0.676 175.299 174.600 0.039 0.000 1.108 83 S CA -0.782 57.421 58.200 0.005 0.000 0.944 83 S CB 0.908 64.107 63.200 -0.003 0.000 1.127 83 S HN 0.495 nan 8.310 nan 0.000 0.511 84 L N 1.395 122.652 121.223 0.057 0.000 2.191 84 L HA -0.077 4.264 4.340 0.002 0.000 0.212 84 L C 2.776 179.697 176.870 0.085 0.000 1.103 84 L CA 1.429 56.317 54.840 0.081 0.000 0.769 84 L CB -0.663 41.448 42.059 0.086 0.000 0.908 84 L HN 0.939 nan 8.230 nan 0.000 0.438 85 S N -1.250 114.496 115.700 0.076 0.000 2.481 85 S HA -0.153 4.318 4.470 0.002 0.000 0.231 85 S C 1.683 176.357 174.600 0.123 0.000 0.996 85 S CA 0.413 58.666 58.200 0.089 0.000 0.942 85 S CB -0.216 63.032 63.200 0.081 0.000 0.768 85 S HN 0.503 nan 8.310 nan 0.000 0.520 86 Q N 1.216 121.092 119.800 0.126 0.000 2.415 86 Q HA 0.130 4.471 4.340 0.002 0.000 0.206 86 Q C -0.339 175.816 176.000 0.259 0.000 0.946 86 Q CA 0.170 56.101 55.803 0.213 0.000 0.951 86 Q CB -0.039 28.756 28.738 0.096 0.000 1.026 86 Q HN 0.410 nan 8.270 nan 0.000 0.510 87 T N 1.780 116.434 114.554 0.167 0.000 2.775 87 T HA 0.391 4.742 4.350 0.002 0.000 0.281 87 T C -0.262 174.497 174.700 0.099 0.000 0.908 87 T CA -0.075 62.114 62.100 0.148 0.000 1.123 87 T CB 0.375 69.311 68.868 0.113 0.000 0.879 87 T HN 0.260 nan 8.240 nan 0.000 0.547 88 A N 3.207 126.075 122.820 0.080 0.000 2.557 88 A HA 0.741 5.062 4.320 0.002 0.000 0.292 88 A C -1.199 176.290 177.584 -0.157 0.000 1.139 88 A CA -0.765 51.203 52.037 -0.116 0.000 0.665 88 A CB 1.068 19.878 19.000 -0.318 0.000 1.285 88 A HN 0.481 nan 8.150 nan 0.000 0.433 89 V N 1.084 120.871 119.914 -0.212 0.000 2.350 89 V HA 0.425 4.546 4.120 0.002 0.000 0.276 89 V C -1.303 174.654 176.094 -0.228 0.000 1.028 89 V CA -0.157 62.044 62.300 -0.165 0.000 0.860 89 V CB 0.228 31.995 31.823 -0.093 0.000 0.990 89 V HN 0.627 nan 8.190 nan 0.000 0.453 90 Y N 4.548 124.812 120.300 -0.060 0.000 2.330 90 Y HA 0.640 5.191 4.550 0.001 0.000 0.336 90 Y C -0.199 175.741 175.900 0.066 0.000 1.036 90 Y CA -0.510 57.675 58.100 0.141 0.000 1.125 90 Y CB 1.306 39.874 38.460 0.181 0.000 1.194 90 Y HN 0.502 nan 8.280 nan 0.000 0.469 91 F N 1.860 122.158 119.950 0.579 0.000 2.508 91 F HA 0.536 5.064 4.527 0.001 0.000 0.325 91 F C -0.206 175.812 175.800 0.363 0.000 1.090 91 F CA -0.917 57.360 58.000 0.462 0.000 0.945 91 F CB 1.357 40.611 39.000 0.423 0.000 1.156 91 F HN 0.422 nan 8.300 nan 0.000 0.463 92 c N 3.132 121.827 118.600 0.160 0.000 2.382 92 c HA 0.940 5.511 4.570 0.002 0.000 0.327 92 c C -0.260 173.780 174.090 -0.083 0.000 1.250 92 c CA -0.206 55.900 56.329 -0.372 0.000 1.707 92 c CB -0.482 41.476 42.510 -0.919 0.000 2.272 92 c HN 0.933 nan 8.230 nan 0.000 0.506 93 A N 3.958 126.716 122.820 -0.103 0.000 2.384 93 A HA 0.956 5.277 4.320 0.002 0.000 0.312 93 A C -0.439 177.196 177.584 0.084 0.000 1.113 93 A CA -0.173 51.735 52.037 -0.215 0.000 0.779 93 A CB 1.570 20.196 19.000 -0.622 0.000 1.307 93 A HN 1.745 nan 8.150 nan 0.000 0.436 94 S N 0.047 115.806 115.700 0.098 0.000 2.536 94 S HA 0.841 5.312 4.470 0.002 0.000 0.271 94 S C -0.660 174.035 174.600 0.159 0.000 1.134 94 S CA 0.166 58.479 58.200 0.188 0.000 0.897 94 S CB 1.360 64.676 63.200 0.193 0.000 1.094 94 S HN 2.219 nan 8.310 nan 0.000 0.473 95 S N 0.875 116.592 115.700 0.029 0.000 2.570 95 S HA 0.703 5.174 4.470 0.002 0.000 0.270 95 S C -0.878 173.484 174.600 -0.397 0.000 1.149 95 S CA -0.781 57.204 58.200 -0.358 0.000 0.837 95 S CB 1.282 64.379 63.200 -0.172 0.000 1.124 95 S HN 0.870 nan 8.310 nan 0.000 0.465 96 D N 0.902 120.962 120.400 -0.566 0.000 2.376 96 D HA 0.102 4.743 4.640 0.002 0.000 0.281 96 D C 1.805 178.038 176.300 -0.111 0.000 1.215 96 D CA -0.496 53.481 54.000 -0.037 0.000 1.062 96 D CB -0.471 40.384 40.800 0.091 0.000 1.124 96 D HN 0.805 nan 8.370 nan 0.000 0.550 97 W N -0.298 120.972 121.300 -0.049 0.000 2.392 97 W HA -0.014 4.646 4.660 0.001 0.000 0.279 97 W C 0.129 176.453 176.519 -0.326 0.000 1.225 97 W CA -0.079 57.153 57.345 -0.190 0.000 1.233 97 W CB -1.238 28.218 29.460 -0.008 0.000 1.122 97 W HN -0.124 nan 8.180 nan 0.000 0.561 98 V N 4.042 123.285 119.914 -1.119 0.000 2.180 98 V HA -0.087 4.034 4.120 0.002 0.000 0.238 98 V C 1.702 177.253 176.094 -0.905 0.000 1.337 98 V CA 1.041 62.630 62.300 -1.184 0.000 1.338 98 V CB -1.012 30.018 31.823 -1.321 0.000 1.431 98 V HN 0.250 nan 8.190 nan 0.000 0.498 99 S N 1.703 117.011 115.700 -0.654 0.000 2.607 99 S HA 0.000 4.471 4.470 0.002 0.000 0.224 99 S C 0.628 175.019 174.600 -0.347 0.000 0.969 99 S CA -0.129 57.798 58.200 -0.454 0.000 0.927 99 S CB -0.573 62.395 63.200 -0.386 0.000 0.772 99 S HN 0.738 nan 8.310 nan 0.000 0.533 106 Q N 2.369 121.864 119.800 -0.509 0.000 2.274 106 Q HA 0.416 4.757 4.340 0.002 0.000 0.260 106 Q C -1.243 174.440 176.000 -0.529 0.000 0.974 106 Q CA -0.798 54.704 55.803 -0.502 0.000 0.876 106 Q CB 1.873 30.305 28.738 -0.510 0.000 1.297 106 Q HN 0.405 nan 8.270 nan 0.000 0.446 107 Y N 1.217 121.432 120.300 -0.142 0.000 2.331 107 Y HA 0.368 4.919 4.550 0.002 0.000 0.338 107 Y C -0.540 175.318 175.900 -0.069 0.000 0.976 107 Y CA -0.600 57.495 58.100 -0.009 0.000 1.137 107 Y CB 0.693 39.181 38.460 0.047 0.000 1.172 107 Y HN 0.488 nan 8.280 nan 0.000 0.478 108 F N 1.152 121.173 119.950 0.119 0.000 2.403 108 F HA 0.635 5.163 4.527 0.001 0.000 0.326 108 F C 1.064 176.953 175.800 0.148 0.000 1.081 108 F CA -0.607 57.455 58.000 0.104 0.000 1.041 108 F CB 1.096 40.095 39.000 -0.003 0.000 1.234 108 F HN 0.560 nan 8.300 nan 0.000 0.503 109 G N 1.066 110.081 108.800 0.359 0.000 2.528 109 G HA2 0.359 4.320 3.960 0.002 0.000 0.289 109 G HA3 0.359 4.320 3.960 0.002 0.000 0.289 109 G C -1.939 173.161 174.900 0.333 0.000 1.192 109 G CA -1.191 44.068 45.100 0.264 0.000 0.921 109 G HN 0.449 nan 8.290 nan 0.000 0.512 110 P HA 0.104 nan 4.420 nan 0.000 0.226 110 P C 0.916 178.290 177.300 0.123 0.000 1.153 110 P CA 1.359 64.565 63.100 0.176 0.000 0.777 110 P CB 0.101 31.860 31.700 0.099 0.000 0.794 111 G N -1.399 107.395 108.800 -0.010 0.000 2.619 111 G HA2 0.000 3.961 3.960 0.002 0.000 0.686 111 G HA3 0.000 3.961 3.960 0.002 0.000 0.686 111 G C -1.152 173.602 174.900 -0.244 0.000 1.256 111 G CA -0.680 44.123 45.100 -0.495 0.000 0.826 111 G HN 0.121 nan 8.290 nan 0.000 0.619 112 T N 1.411 115.808 114.554 -0.263 0.000 3.143 112 T HA 0.508 4.858 4.350 0.002 0.000 0.312 112 T C 0.135 174.807 174.700 -0.046 0.000 0.986 112 T CA -0.741 61.319 62.100 -0.067 0.000 1.024 112 T CB 1.122 70.036 68.868 0.077 0.000 1.030 112 T HN 0.682 nan 8.240 nan 0.000 0.448 113 R N 2.226 122.674 120.500 -0.087 0.000 2.298 113 R HA 0.578 4.919 4.340 0.002 0.000 0.310 113 R C -0.863 175.487 176.300 0.084 0.000 1.068 113 R CA -0.733 55.313 56.100 -0.089 0.000 0.957 113 R CB 0.833 30.939 30.300 -0.323 0.000 1.003 113 R HN 0.342 nan 8.270 nan 0.000 0.454 114 L N 2.095 123.414 121.223 0.160 0.000 2.410 114 L HA 0.499 4.840 4.340 0.002 0.000 0.270 114 L C -0.791 176.198 176.870 0.197 0.000 0.983 114 L CA 0.062 55.027 54.840 0.208 0.000 0.822 114 L CB 2.499 44.686 42.059 0.214 0.000 1.285 114 L HN 0.550 nan 8.230 nan 0.000 0.409 115 T N 4.187 118.838 114.554 0.163 0.000 2.742 115 T HA 0.866 5.217 4.350 0.002 0.000 0.282 115 T C -1.346 173.388 174.700 0.056 0.000 1.025 115 T CA -0.712 61.455 62.100 0.111 0.000 1.020 115 T CB 1.547 70.490 68.868 0.124 0.000 1.317 115 T HN 0.567 nan 8.240 nan 0.000 0.538 116 L N 0.133 121.427 121.223 0.118 0.000 2.940 116 L HA 0.271 4.612 4.340 0.002 0.000 0.247 116 L C 0.759 177.720 176.870 0.151 0.000 0.970 116 L CA -0.653 54.298 54.840 0.185 0.000 1.003 116 L CB 2.138 44.346 42.059 0.249 0.000 1.552 116 L HN 0.707 nan 8.230 nan 0.000 0.432 117 E N 0.191 120.492 120.200 0.168 0.000 2.152 117 E HA -0.082 4.269 4.350 0.002 0.000 0.192 117 E C -0.169 176.486 176.600 0.091 0.000 0.983 117 E CA 0.987 57.457 56.400 0.116 0.000 0.818 117 E CB 0.507 30.279 29.700 0.119 0.000 0.758 117 E HN 0.495 nan 8.360 nan 0.000 0.467 118 D N -1.272 119.193 120.400 0.109 0.000 2.934 118 D HA 0.146 4.787 4.640 0.002 0.000 0.230 118 D C 0.304 176.684 176.300 0.134 0.000 1.204 118 D CA -0.378 53.668 54.000 0.077 0.000 0.873 118 D CB 1.817 42.623 40.800 0.009 0.000 1.645 118 D HN 0.004 nan 8.370 nan 0.000 0.502 119 L N 2.607 123.918 121.223 0.146 0.000 2.554 119 L HA 0.135 4.476 4.340 0.002 0.000 0.226 119 L C 2.238 179.315 176.870 0.346 0.000 1.137 119 L CA 0.263 55.256 54.840 0.254 0.000 0.863 119 L CB 0.040 42.267 42.059 0.280 0.000 0.985 119 L HN 0.177 nan 8.230 nan 0.000 0.451 120 R N 0.092 120.689 120.500 0.161 0.000 2.152 120 R HA -0.091 4.250 4.340 0.002 0.000 0.232 120 R C 1.624 178.035 176.300 0.186 0.000 1.117 120 R CA 0.940 57.097 56.100 0.095 0.000 0.981 120 R CB -0.282 29.977 30.300 -0.068 0.000 0.870 120 R HN 0.401 nan 8.270 nan 0.000 0.451 121 N N 0.398 119.194 118.700 0.159 0.000 2.512 121 N HA -0.039 4.702 4.740 0.002 0.000 0.183 121 N C -0.006 175.735 175.510 0.384 0.000 1.073 121 N CA 0.449 53.583 53.050 0.141 0.000 0.911 121 N CB 0.179 38.655 38.487 -0.018 0.000 0.964 121 N HN -0.043 nan 8.380 nan 0.000 0.447 122 V N 1.267 121.450 119.914 0.448 0.000 2.485 122 V HA 0.129 4.250 4.120 0.002 0.000 0.287 122 V C 0.680 176.962 176.094 0.313 0.000 1.022 122 V CA 0.266 62.827 62.300 0.436 0.000 1.067 122 V CB 0.730 32.744 31.823 0.318 0.000 0.967 122 V HN 0.094 nan 8.190 nan 0.000 0.479 123 T N 6.833 121.546 114.554 0.265 0.000 3.041 123 T HA 0.515 4.866 4.350 0.002 0.000 0.321 123 T C -3.028 171.497 174.700 -0.291 0.000 1.184 123 T CA -1.533 60.599 62.100 0.054 0.000 1.050 123 T CB 2.355 71.290 68.868 0.112 0.000 1.159 123 T HN 0.395 nan 8.240 nan 0.000 0.469 124 P HA 0.355 nan 4.420 nan 0.000 0.274 124 P C -2.574 174.511 177.300 -0.358 0.000 1.231 124 P CA -1.322 61.289 63.100 -0.815 0.000 0.790 124 P CB -0.095 31.338 31.700 -0.446 0.000 0.951 125 P HA 0.151 nan 4.420 nan 0.000 0.274 125 P C -0.730 176.559 177.300 -0.018 0.000 1.237 125 P CA -0.043 63.051 63.100 -0.010 0.000 0.793 125 P CB 0.607 32.232 31.700 -0.125 0.000 0.977 126 K N 1.323 121.757 120.400 0.058 0.000 2.389 126 K HA 0.344 4.665 4.320 0.002 0.000 0.261 126 K C -0.727 175.898 176.600 0.042 0.000 1.014 126 K CA -0.801 55.506 56.287 0.034 0.000 0.920 126 K CB 1.182 33.710 32.500 0.046 0.000 1.149 126 K HN 0.223 nan 8.250 nan 0.000 0.444 127 V N 2.397 122.313 119.914 0.002 0.000 2.461 127 V HA 0.246 4.366 4.120 0.002 0.000 0.275 127 V C 0.207 176.290 176.094 -0.018 0.000 1.047 127 V CA -0.311 61.985 62.300 -0.007 0.000 0.955 127 V CB 1.334 33.126 31.823 -0.051 0.000 0.988 127 V HN 0.614 nan 8.190 nan 0.000 0.471 128 S N 5.053 120.745 115.700 -0.012 0.000 2.532 128 S HA 0.600 5.071 4.470 0.002 0.000 0.299 128 S C -0.832 173.690 174.600 -0.129 0.000 1.105 128 S CA -0.477 57.649 58.200 -0.124 0.000 1.018 128 S CB 1.646 64.712 63.200 -0.224 0.000 1.021 128 S HN 0.572 nan 8.310 nan 0.000 0.483 129 L N 4.112 125.245 121.223 -0.150 0.000 2.262 129 L HA 0.599 4.940 4.340 0.002 0.000 0.288 129 L C -1.535 175.272 176.870 -0.106 0.000 1.035 129 L CA -0.298 54.535 54.840 -0.013 0.000 0.820 129 L CB -0.368 41.738 42.059 0.078 0.000 1.204 129 L HN 0.515 nan 8.230 nan 0.000 0.424 130 F N 3.387 123.390 119.950 0.088 0.000 2.420 130 F HA 0.368 4.896 4.527 0.001 0.000 0.352 130 F C 0.881 176.682 175.800 0.002 0.000 1.108 130 F CA -0.302 57.728 58.000 0.049 0.000 1.162 130 F CB 0.778 39.797 39.000 0.032 0.000 1.118 130 F HN 0.478 nan 8.300 nan 0.000 0.510 131 E N 4.351 124.637 120.200 0.143 0.000 2.331 131 E HA 0.240 4.591 4.350 0.002 0.000 0.272 131 E C -2.108 174.426 176.600 -0.109 0.000 1.036 131 E CA -1.887 54.518 56.400 0.008 0.000 0.864 131 E CB 0.451 30.237 29.700 0.143 0.000 1.035 131 E HN 0.299 nan 8.360 nan 0.000 0.408 132 P HA -0.074 nan 4.420 nan 0.000 0.267 132 P C -0.606 176.569 177.300 -0.208 0.000 1.201 132 P CA 0.065 62.915 63.100 -0.416 0.000 0.775 132 P CB 0.562 31.756 31.700 -0.843 0.000 0.854 133 S N 0.956 116.565 115.700 -0.151 0.000 2.528 133 S HA 0.087 4.558 4.470 0.002 0.000 0.277 133 S C 1.081 175.653 174.600 -0.047 0.000 1.297 133 S CA -0.437 57.722 58.200 -0.067 0.000 1.052 133 S CB 0.101 63.267 63.200 -0.056 0.000 0.917 133 S HN 0.251 nan 8.310 nan 0.000 0.492 134 K N 3.367 123.775 120.400 0.013 0.000 2.283 134 K HA -0.023 4.298 4.320 0.002 0.000 0.202 134 K C 2.033 178.657 176.600 0.041 0.000 1.048 134 K CA 1.124 57.443 56.287 0.054 0.000 0.948 134 K CB -0.167 32.385 32.500 0.087 0.000 0.742 134 K HN 0.681 nan 8.250 nan 0.000 0.458 135 A N 1.339 124.169 122.820 0.018 0.000 2.014 135 A HA -0.157 4.164 4.320 0.002 0.000 0.218 135 A C 2.011 179.596 177.584 0.000 0.000 1.163 135 A CA 1.109 53.154 52.037 0.012 0.000 0.652 135 A CB -0.187 18.816 19.000 0.005 0.000 0.808 135 A HN 0.319 nan 8.150 nan 0.000 0.449 136 E N 0.029 120.216 120.200 -0.021 0.000 2.072 136 E HA -0.118 4.232 4.350 0.002 0.000 0.190 136 E C 1.802 178.388 176.600 -0.024 0.000 0.982 136 E CA 1.073 57.450 56.400 -0.038 0.000 0.803 136 E CB -0.170 29.483 29.700 -0.078 0.000 0.755 136 E HN 0.665 nan 8.360 nan 0.000 0.453 137 I N 1.037 121.598 120.570 -0.016 0.000 2.286 137 I HA -0.215 3.956 4.170 0.002 0.000 0.248 137 I C 2.534 178.697 176.117 0.077 0.000 1.115 137 I CA 1.037 62.354 61.300 0.027 0.000 1.392 137 I CB -0.257 37.777 38.000 0.056 0.000 1.065 137 I HN 0.122 nan 8.210 nan 0.000 0.418 138 A N 0.738 123.601 122.820 0.071 0.000 1.968 138 A HA -0.121 4.200 4.320 0.002 0.000 0.217 138 A C 1.952 179.563 177.584 0.045 0.000 1.169 138 A CA 1.718 53.797 52.037 0.070 0.000 0.638 138 A CB -0.449 18.588 19.000 0.061 0.000 0.812 138 A HN 0.393 nan 8.150 nan 0.000 0.446 139 N N -0.781 117.936 118.700 0.028 0.000 2.436 139 N HA 0.071 4.812 4.740 0.002 0.000 0.178 139 N C 1.296 176.813 175.510 0.012 0.000 1.026 139 N CA 1.091 54.151 53.050 0.017 0.000 0.880 139 N CB 0.003 38.494 38.487 0.007 0.000 1.061 139 N HN 0.428 nan 8.380 nan 0.000 0.434 140 K N -0.007 120.397 120.400 0.006 0.000 2.373 140 K HA 0.190 4.511 4.320 0.002 0.000 0.200 140 K C -0.422 176.183 176.600 0.007 0.000 1.054 140 K CA 0.046 56.333 56.287 -0.001 0.000 1.065 140 K CB 0.796 33.284 32.500 -0.019 0.000 0.886 140 K HN -0.143 nan 8.250 nan 0.000 0.546 141 Q N 0.569 120.384 119.800 0.025 0.000 2.481 141 Q HA -0.192 4.148 4.340 0.002 0.000 0.272 141 Q C -1.242 174.773 176.000 0.025 0.000 1.157 141 Q CA 1.193 57.024 55.803 0.046 0.000 0.935 141 Q CB -1.444 27.328 28.738 0.055 0.000 1.338 141 Q HN 0.203 nan 8.270 nan 0.000 0.494 142 K N -0.904 119.487 120.400 -0.015 0.000 2.477 142 K HA 0.875 5.196 4.320 0.002 0.000 0.255 142 K C -1.128 175.397 176.600 -0.125 0.000 0.952 142 K CA -0.405 55.848 56.287 -0.057 0.000 0.826 142 K CB 2.105 34.565 32.500 -0.066 0.000 1.331 142 K HN 0.066 nan 8.250 nan 0.000 0.437 143 A N 1.355 124.058 122.820 -0.194 0.000 2.357 143 A HA 0.480 4.801 4.320 0.002 0.000 0.295 143 A C -0.928 176.418 177.584 -0.397 0.000 1.121 143 A CA -0.659 51.154 52.037 -0.373 0.000 0.742 143 A CB 0.980 19.623 19.000 -0.594 0.000 1.181 143 A HN 0.539 nan 8.150 nan 0.000 0.454 144 T N 3.169 117.504 114.554 -0.365 0.000 2.744 144 T HA 0.515 4.866 4.350 0.002 0.000 0.291 144 T C -0.376 174.107 174.700 -0.361 0.000 0.957 144 T CA -0.075 61.833 62.100 -0.319 0.000 1.002 144 T CB 0.352 69.095 68.868 -0.208 0.000 0.919 144 T HN 0.362 nan 8.240 nan 0.000 0.468 145 L N 3.986 124.971 121.223 -0.396 0.000 2.272 145 L HA 0.500 4.841 4.340 0.002 0.000 0.289 145 L C -0.215 176.633 176.870 -0.038 0.000 1.032 145 L CA -0.517 54.154 54.840 -0.282 0.000 0.810 145 L CB 1.437 43.259 42.059 -0.394 0.000 1.205 145 L HN 0.402 nan 8.230 nan 0.000 0.422 146 V N 2.496 122.499 119.914 0.149 0.000 2.398 146 V HA 0.344 4.465 4.120 0.002 0.000 0.286 146 V C -0.142 176.218 176.094 0.443 0.000 1.026 146 V CA -0.632 61.832 62.300 0.274 0.000 0.868 146 V CB 1.685 33.580 31.823 0.121 0.000 0.982 146 V HN 0.876 nan 8.190 nan 0.000 0.443 147 c N 6.431 125.310 118.600 0.465 0.000 2.370 147 c HA 0.841 5.412 4.570 0.002 0.000 0.354 147 c C -0.445 173.788 174.090 0.239 0.000 1.218 147 c CA -0.434 56.049 56.329 0.256 0.000 2.154 147 c CB 0.716 43.173 42.510 -0.088 0.000 2.391 147 c HN 0.814 nan 8.230 nan 0.000 0.540 148 L N 5.077 126.438 121.223 0.231 0.000 2.482 148 L HA 0.695 5.036 4.340 0.002 0.000 0.269 148 L C -0.274 176.709 176.870 0.189 0.000 0.967 148 L CA -0.016 54.971 54.840 0.245 0.000 0.851 148 L CB 1.383 43.665 42.059 0.372 0.000 1.242 148 L HN 0.845 nan 8.230 nan 0.000 0.404 149 A N 5.712 128.649 122.820 0.195 0.000 2.260 149 A HA 0.905 5.226 4.320 0.002 0.000 0.314 149 A C -0.356 177.478 177.584 0.417 0.000 1.257 149 A CA -0.516 51.644 52.037 0.205 0.000 0.871 149 A CB 0.554 19.575 19.000 0.036 0.000 1.166 149 A HN 0.740 nan 8.150 nan 0.000 0.522 150 R N 0.909 121.628 120.500 0.365 0.000 2.795 150 R HA 0.626 4.967 4.340 0.002 0.000 0.275 150 R C 0.425 176.913 176.300 0.314 0.000 0.981 150 R CA -0.211 56.089 56.100 0.334 0.000 0.917 150 R CB 2.006 32.429 30.300 0.205 0.000 1.202 150 R HN 1.610 nan 8.270 nan 0.000 0.469 151 G N 1.718 110.638 108.800 0.200 0.000 2.225 151 G HA2 -0.255 3.706 3.960 0.002 0.000 0.264 151 G HA3 -0.255 3.706 3.960 0.002 0.000 0.264 151 G C -0.397 174.636 174.900 0.221 0.000 1.060 151 G CA 0.653 45.841 45.100 0.148 0.000 0.833 151 G HN 0.490 nan 8.290 nan 0.000 0.498 152 F N -1.780 118.283 119.950 0.190 0.000 2.522 152 F HA 0.902 5.430 4.527 0.002 0.000 0.324 152 F C -0.702 175.402 175.800 0.505 0.000 1.077 152 F CA -2.866 55.255 58.000 0.201 0.000 0.944 152 F CB 1.700 40.762 39.000 0.103 0.000 1.175 152 F HN 0.103 nan 8.300 nan 0.000 0.468 153 F N 4.597 124.820 119.950 0.455 0.000 2.651 153 F HA 0.591 5.120 4.527 0.002 0.000 0.329 153 F C -2.823 173.290 175.800 0.522 0.000 1.186 153 F CA -2.162 56.109 58.000 0.452 0.000 1.046 153 F CB 2.115 41.318 39.000 0.337 0.000 1.296 153 F HN 0.369 nan 8.300 nan 0.000 0.497 154 P HA 0.211 nan 4.420 nan 0.000 0.317 154 P C -0.842 176.533 177.300 0.126 0.000 1.307 154 P CA -0.120 62.795 63.100 -0.309 0.000 0.749 154 P CB 0.780 32.246 31.700 -0.389 0.000 1.377 155 D N -1.051 119.208 120.400 -0.235 0.000 3.134 155 D HA 0.026 4.667 4.640 0.002 0.000 0.248 155 D C -0.274 176.025 176.300 -0.001 0.000 1.273 155 D CA -0.087 53.835 54.000 -0.129 0.000 0.904 155 D CB -1.286 38.998 40.800 -0.861 0.000 1.089 155 D HN 0.274 nan 8.370 nan 0.000 0.478 156 H N -0.148 118.884 119.070 -0.065 0.000 2.640 156 H HA 0.226 4.783 4.556 0.002 0.000 0.312 156 H C 0.174 175.473 175.328 -0.048 0.000 1.110 156 H CA -0.512 55.456 56.048 -0.133 0.000 1.098 156 H CB 0.051 29.668 29.762 -0.242 0.000 1.485 156 H HN 0.220 nan 8.280 nan 0.000 0.526 157 V N -1.885 118.060 119.914 0.052 0.000 2.713 157 V HA 0.602 4.723 4.120 0.002 0.000 0.307 157 V C 0.065 176.174 176.094 0.026 0.000 1.052 157 V CA -1.055 61.256 62.300 0.018 0.000 0.967 157 V CB 2.594 34.317 31.823 -0.166 0.000 1.019 157 V HN 0.089 nan 8.190 nan 0.000 0.459 158 E N 2.684 122.908 120.200 0.041 0.000 2.234 158 E HA 0.662 5.013 4.350 0.002 0.000 0.266 158 E C -1.141 175.462 176.600 0.005 0.000 0.877 158 E CA -0.350 56.073 56.400 0.038 0.000 0.758 158 E CB 2.354 32.104 29.700 0.084 0.000 1.170 158 E HN 0.845 nan 8.360 nan 0.000 0.415 159 L N 2.365 123.584 121.223 -0.006 0.000 2.325 159 L HA 0.705 5.046 4.340 0.002 0.000 0.278 159 L C -0.986 175.853 176.870 -0.051 0.000 1.023 159 L CA -0.239 54.568 54.840 -0.056 0.000 0.811 159 L CB 0.992 43.009 42.059 -0.071 0.000 1.249 159 L HN 0.720 nan 8.230 nan 0.000 0.431 160 S N 1.673 117.312 115.700 -0.101 0.000 2.536 160 S HA 0.540 5.011 4.470 0.002 0.000 0.271 160 S C -1.551 172.940 174.600 -0.181 0.000 1.134 160 S CA -0.849 57.286 58.200 -0.109 0.000 0.897 160 S CB 0.822 64.004 63.200 -0.030 0.000 1.094 160 S HN 0.530 nan 8.310 nan 0.000 0.473 161 W N 1.009 122.196 121.300 -0.189 0.000 2.438 161 W HA 0.669 5.330 4.660 0.001 0.000 0.324 161 W C -1.132 175.193 176.519 -0.324 0.000 1.119 161 W CA -0.177 57.103 57.345 -0.108 0.000 1.221 161 W CB 1.180 30.589 29.460 -0.085 0.000 1.253 161 W HN 0.703 nan 8.180 nan 0.000 0.555 162 W N 3.153 124.553 121.300 0.166 0.000 2.521 162 W HA 0.528 5.189 4.660 0.002 0.000 0.310 162 W C -1.262 175.235 176.519 -0.036 0.000 1.000 162 W CA -0.795 56.565 57.345 0.025 0.000 1.353 162 W CB 0.865 30.299 29.460 -0.043 0.000 1.276 162 W HN -0.177 nan 8.180 nan 0.000 0.417 163 V N 4.786 124.765 119.914 0.108 0.000 2.370 163 V HA 0.213 4.334 4.120 0.002 0.000 0.279 163 V C 0.254 176.349 176.094 0.001 0.000 1.029 163 V CA -0.791 61.493 62.300 -0.026 0.000 0.870 163 V CB 1.244 33.070 31.823 0.005 0.000 0.984 163 V HN 0.673 nan 8.190 nan 0.000 0.451 164 N N 3.993 122.654 118.700 -0.065 0.000 2.725 164 N HA -0.208 4.533 4.740 0.002 0.000 0.249 164 N C 1.120 176.704 175.510 0.124 0.000 1.103 164 N CA 1.526 54.598 53.050 0.038 0.000 0.707 164 N CB -1.270 37.241 38.487 0.041 0.000 1.043 164 N HN 1.507 nan 8.380 nan 0.000 0.553 165 G N -1.450 107.455 108.800 0.175 0.000 2.148 165 G HA2 -0.350 3.611 3.960 0.002 0.000 0.254 165 G HA3 -0.350 3.611 3.960 0.002 0.000 0.254 165 G C -0.083 175.051 174.900 0.389 0.000 0.981 165 G CA 0.892 46.137 45.100 0.241 0.000 0.670 165 G HN 0.543 nan 8.290 nan 0.000 0.528 166 K N 0.180 120.786 120.400 0.342 0.000 2.378 166 K HA 0.436 4.757 4.320 0.002 0.000 0.252 166 K C -0.291 176.274 176.600 -0.058 0.000 0.931 166 K CA -0.778 55.651 56.287 0.236 0.000 0.794 166 K CB 2.163 34.724 32.500 0.103 0.000 1.181 166 K HN 0.236 nan 8.250 nan 0.000 0.425 167 E N 2.670 122.524 120.200 -0.576 0.000 2.324 167 E HA 0.115 4.466 4.350 0.002 0.000 0.271 167 E C -0.609 175.660 176.600 -0.552 0.000 1.028 167 E CA -0.534 55.211 56.400 -1.092 0.000 0.890 167 E CB 0.719 29.532 29.700 -1.478 0.000 1.004 167 E HN 0.363 nan 8.360 nan 0.000 0.431 168 V N 2.526 122.152 119.914 -0.480 0.000 2.769 168 V HA 0.374 4.495 4.120 0.002 0.000 0.312 168 V C 0.261 176.100 176.094 -0.425 0.000 1.058 168 V CA -0.510 61.608 62.300 -0.305 0.000 0.952 168 V CB 1.765 33.494 31.823 -0.156 0.000 1.019 168 V HN 0.811 nan 8.190 nan 0.000 0.445 169 H N 0.757 119.773 119.070 -0.089 0.000 3.017 169 H HA 0.279 4.837 4.556 0.002 0.000 0.255 169 H C 1.227 176.516 175.328 -0.065 0.000 0.990 169 H CA 0.675 56.687 56.048 -0.061 0.000 1.205 169 H CB 1.124 30.852 29.762 -0.057 0.000 1.460 169 H HN 0.709 nan 8.280 nan 0.000 0.478 170 S N 0.170 115.880 115.700 0.016 0.000 2.531 170 S HA 0.319 4.790 4.470 0.002 0.000 0.279 170 S C 1.254 175.795 174.600 -0.099 0.000 1.305 170 S CA 0.708 58.884 58.200 -0.040 0.000 1.058 170 S CB 0.209 63.374 63.200 -0.058 0.000 0.899 170 S HN 0.723 nan 8.310 nan 0.000 0.493 171 G N 2.816 111.557 108.800 -0.098 0.000 2.176 171 G HA2 -0.187 3.774 3.960 0.002 0.000 0.252 171 G HA3 -0.187 3.774 3.960 0.002 0.000 0.252 171 G C -0.120 174.671 174.900 -0.182 0.000 1.024 171 G CA 0.221 45.235 45.100 -0.143 0.000 0.755 171 G HN 1.048 nan 8.290 nan 0.000 0.507 172 V N 0.704 120.551 119.914 -0.112 0.000 2.495 172 V HA 0.788 4.909 4.120 0.002 0.000 0.298 172 V C 0.313 176.414 176.094 0.012 0.000 1.031 172 V CA -0.023 62.230 62.300 -0.079 0.000 0.871 172 V CB 2.097 33.926 31.823 0.010 0.000 0.988 172 V HN 1.084 nan 8.190 nan 0.000 0.432 173 S N 1.412 117.142 115.700 0.049 0.000 2.524 173 S HA 0.435 4.906 4.470 0.002 0.000 0.227 173 S C -0.218 174.466 174.600 0.140 0.000 1.304 173 S CA -0.574 57.673 58.200 0.077 0.000 1.185 173 S CB 1.022 64.246 63.200 0.040 0.000 1.104 173 S HN 0.898 nan 8.310 nan 0.000 0.475 174 T N -0.077 114.570 114.554 0.154 0.000 2.909 174 T HA 0.404 4.755 4.350 0.002 0.000 0.289 174 T C -0.387 174.391 174.700 0.130 0.000 1.005 174 T CA -0.644 61.553 62.100 0.161 0.000 1.084 174 T CB 0.416 69.367 68.868 0.138 0.000 0.975 174 T HN 0.470 nan 8.240 nan 0.000 0.509 175 D N 3.903 124.394 120.400 0.152 0.000 2.417 175 D HA 0.159 4.800 4.640 0.002 0.000 0.250 175 D C -1.225 175.111 176.300 0.060 0.000 1.166 175 D CA -1.481 52.605 54.000 0.143 0.000 0.881 175 D CB 1.452 42.402 40.800 0.250 0.000 1.164 175 D HN 0.405 nan 8.370 nan 0.000 0.467 176 P HA -0.078 nan 4.420 nan 0.000 0.218 176 P C 0.231 177.499 177.300 -0.053 0.000 1.149 176 P CA 1.050 64.144 63.100 -0.010 0.000 0.817 176 P CB 0.490 32.182 31.700 -0.013 0.000 0.785 177 Q N -0.985 118.740 119.800 -0.124 0.000 2.387 177 Q HA 0.621 4.962 4.340 0.002 0.000 0.273 177 Q C -0.702 175.142 176.000 -0.259 0.000 1.089 177 Q CA -0.944 54.749 55.803 -0.183 0.000 0.824 177 Q CB 2.539 31.145 28.738 -0.219 0.000 1.367 177 Q HN -0.075 nan 8.270 nan 0.000 0.443 178 A N 1.774 124.523 122.820 -0.118 0.000 2.289 178 A HA 0.525 4.846 4.320 0.002 0.000 0.298 178 A C -1.122 176.519 177.584 0.096 0.000 1.208 178 A CA -0.359 51.712 52.037 0.058 0.000 0.845 178 A CB -0.021 19.097 19.000 0.197 0.000 1.125 178 A HN 0.548 nan 8.150 nan 0.000 0.517 179 Y N 1.653 122.109 120.300 0.260 0.000 2.359 179 Y HA 0.248 4.799 4.550 0.002 0.000 0.334 179 Y C 0.893 176.858 175.900 0.108 0.000 1.058 179 Y CA 0.269 58.471 58.100 0.169 0.000 1.244 179 Y CB 0.895 39.418 38.460 0.104 0.000 1.187 179 Y HN 0.628 nan 8.280 nan 0.000 0.510 180 K N 4.347 124.800 120.400 0.088 0.000 2.284 180 K HA 0.049 4.370 4.320 0.002 0.000 0.287 180 K C 0.636 177.149 176.600 -0.146 0.000 1.081 180 K CA -0.141 55.966 56.287 -0.299 0.000 0.910 180 K CB 0.538 32.770 32.500 -0.446 0.000 1.088 180 K HN 0.873 nan 8.250 nan 0.000 0.478 181 E N 1.847 121.957 120.200 -0.148 0.000 2.102 181 E HA -0.046 4.305 4.350 0.002 0.000 0.190 181 E C 0.267 176.806 176.600 -0.102 0.000 0.971 181 E CA 0.232 56.585 56.400 -0.079 0.000 0.821 181 E CB 0.191 29.869 29.700 -0.037 0.000 0.777 181 E HN 0.436 nan 8.360 nan 0.000 0.460 190 Y N 0.894 121.005 120.300 -0.314 0.000 2.630 190 Y HA 0.852 5.403 4.550 0.002 0.000 0.337 190 Y C 0.298 175.834 175.900 -0.607 0.000 1.051 190 Y CA -0.133 57.647 58.100 -0.533 0.000 1.121 190 Y CB 2.287 40.269 38.460 -0.796 0.000 1.299 190 Y HN 0.985 nan 8.280 nan 0.000 0.498 191 A N 1.648 124.493 122.820 0.041 0.000 2.486 191 A HA 0.787 5.108 4.320 0.002 0.000 0.300 191 A C -2.378 175.538 177.584 0.554 0.000 1.048 191 A CA -0.533 51.709 52.037 0.341 0.000 0.696 191 A CB 1.572 20.713 19.000 0.235 0.000 1.278 191 A HN 0.612 nan 8.150 nan 0.000 0.405 192 L N 1.638 123.207 121.223 0.576 0.000 2.455 192 L HA 0.809 5.150 4.340 0.002 0.000 0.264 192 L C -0.206 176.844 176.870 0.300 0.000 0.968 192 L CA 0.285 55.387 54.840 0.437 0.000 0.827 192 L CB 2.383 44.664 42.059 0.370 0.000 1.317 192 L HN 1.103 nan 8.230 nan 0.000 0.407 193 S N 2.016 117.879 115.700 0.272 0.000 2.599 193 S HA 0.953 5.424 4.470 0.002 0.000 0.287 193 S C -0.842 173.885 174.600 0.212 0.000 1.105 193 S CA -0.579 57.748 58.200 0.211 0.000 0.899 193 S CB 1.877 65.177 63.200 0.167 0.000 1.100 193 S HN 0.810 nan 8.310 nan 0.000 0.482 194 S N -0.014 115.834 115.700 0.245 0.000 2.570 194 S HA 0.662 5.133 4.470 0.002 0.000 0.270 194 S C -1.687 173.152 174.600 0.398 0.000 1.149 194 S CA -0.869 57.532 58.200 0.334 0.000 0.837 194 S CB 1.415 64.875 63.200 0.434 0.000 1.124 194 S HN 0.809 nan 8.310 nan 0.000 0.465 195 R N 1.257 121.911 120.500 0.258 0.000 2.599 195 R HA 0.659 5.000 4.340 0.002 0.000 0.295 195 R C -1.567 174.560 176.300 -0.290 0.000 0.963 195 R CA -0.817 55.301 56.100 0.030 0.000 0.883 195 R CB 1.818 32.100 30.300 -0.030 0.000 1.171 195 R HN 0.480 nan 8.270 nan 0.000 0.450 196 L N 2.626 123.455 121.223 -0.656 0.000 2.372 196 L HA 0.483 4.824 4.340 0.002 0.000 0.274 196 L C -0.986 175.560 176.870 -0.541 0.000 0.988 196 L CA -0.300 54.005 54.840 -0.892 0.000 0.833 196 L CB 1.379 42.397 42.059 -1.734 0.000 1.236 196 L HN 0.518 nan 8.230 nan 0.000 0.410 197 R N 4.165 124.444 120.500 -0.369 0.000 2.437 197 R HA 0.853 5.193 4.340 0.002 0.000 0.310 197 R C -1.173 174.996 176.300 -0.217 0.000 0.955 197 R CA -0.562 55.374 56.100 -0.273 0.000 0.851 197 R CB 1.579 31.756 30.300 -0.204 0.000 1.161 197 R HN 0.595 nan 8.270 nan 0.000 0.446 198 V N 0.152 119.962 119.914 -0.173 0.000 3.156 198 V HA 0.654 4.775 4.120 0.002 0.000 0.311 198 V C -0.063 176.012 176.094 -0.031 0.000 1.208 198 V CA -1.033 61.197 62.300 -0.117 0.000 1.063 198 V CB 1.574 33.349 31.823 -0.081 0.000 1.098 198 V HN 0.863 nan 8.190 nan 0.000 0.452 199 S N 0.399 116.116 115.700 0.027 0.000 2.600 199 S HA 0.557 5.028 4.470 0.002 0.000 0.265 199 S C 1.295 176.001 174.600 0.175 0.000 1.325 199 S CA 0.112 58.367 58.200 0.091 0.000 1.002 199 S CB 1.052 64.316 63.200 0.108 0.000 0.921 199 S HN 1.867 nan 8.310 nan 0.000 0.554 200 A N 1.716 124.624 122.820 0.147 0.000 1.902 200 A HA -0.020 4.301 4.320 0.002 0.000 0.217 200 A C 2.244 179.982 177.584 0.258 0.000 1.181 200 A CA 1.938 54.074 52.037 0.165 0.000 0.623 200 A CB -1.872 17.241 19.000 0.188 0.000 0.818 200 A HN 0.909 nan 8.150 nan 0.000 0.443 201 T N -1.118 113.606 114.554 0.283 0.000 2.833 201 T HA -0.103 4.248 4.350 0.002 0.000 0.269 201 T C 1.570 176.437 174.700 0.279 0.000 1.054 201 T CA 1.371 63.640 62.100 0.282 0.000 1.135 201 T CB -0.358 68.634 68.868 0.208 0.000 0.869 201 T HN 0.430 nan 8.240 nan 0.000 0.466 202 F N 0.397 120.455 119.950 0.180 0.000 2.186 202 F HA 0.054 4.582 4.527 0.002 0.000 0.299 202 F C 2.130 178.123 175.800 0.321 0.000 1.090 202 F CA 0.774 58.902 58.000 0.213 0.000 1.307 202 F CB -0.109 39.017 39.000 0.210 0.000 1.019 202 F HN 0.272 nan 8.300 nan 0.000 0.489 203 W N -0.046 121.398 121.300 0.241 0.000 2.476 203 W HA -0.145 4.515 4.660 0.001 0.000 0.281 203 W C 1.726 178.257 176.519 0.021 0.000 1.230 203 W CA 1.141 58.543 57.345 0.096 0.000 1.287 203 W CB -0.459 28.927 29.460 -0.122 0.000 1.108 203 W HN 0.035 nan 8.180 nan 0.000 0.567 204 H N 0.149 119.255 119.070 0.060 0.000 2.524 204 H HA -0.006 4.551 4.556 0.002 0.000 0.282 204 H C 0.511 175.774 175.328 -0.109 0.000 1.016 204 H CA 0.744 56.751 56.048 -0.068 0.000 1.270 204 H CB -0.463 29.327 29.762 0.047 0.000 1.394 204 H HN -0.023 nan 8.280 nan 0.000 0.568 205 N N 1.923 120.622 118.700 -0.002 0.000 2.420 205 N HA -0.013 4.728 4.740 0.002 0.000 0.262 205 N C -1.842 173.604 175.510 -0.105 0.000 1.144 205 N CA -1.397 51.611 53.050 -0.070 0.000 0.952 205 N CB 1.622 40.021 38.487 -0.146 0.000 1.081 205 N HN 0.024 nan 8.380 nan 0.000 0.480 206 P HA -0.058 nan 4.420 nan 0.000 0.223 206 P C 1.228 178.549 177.300 0.035 0.000 1.151 206 P CA 0.732 63.816 63.100 -0.027 0.000 0.787 206 P CB 0.310 31.991 31.700 -0.031 0.000 0.788 207 R N 0.090 120.579 120.500 -0.018 0.000 2.096 207 R HA -0.047 4.293 4.340 0.002 0.000 0.235 207 R C 0.188 176.485 176.300 -0.005 0.000 1.127 207 R CA 0.874 56.975 56.100 0.001 0.000 0.968 207 R CB -0.524 29.747 30.300 -0.048 0.000 0.861 207 R HN 0.135 nan 8.270 nan 0.000 0.440 208 N N 1.798 120.395 118.700 -0.172 0.000 2.438 208 N HA -0.091 4.650 4.740 0.002 0.000 0.267 208 N C -0.931 174.372 175.510 -0.345 0.000 1.222 208 N CA 0.482 53.302 53.050 -0.384 0.000 0.930 208 N CB 0.438 38.452 38.487 -0.788 0.000 1.083 208 N HN 0.355 nan 8.380 nan 0.000 0.476 209 H N 3.059 121.817 119.070 -0.520 0.000 2.488 209 H HA 0.283 4.840 4.556 0.002 0.000 0.322 209 H C -0.950 173.991 175.328 -0.645 0.000 1.078 209 H CA -0.568 55.062 56.048 -0.697 0.000 1.260 209 H CB 0.491 29.926 29.762 -0.545 0.000 1.425 209 H HN 0.263 nan 8.280 nan 0.000 0.471 210 F N 4.089 123.739 119.950 -0.499 0.000 2.469 210 F HA 0.457 4.985 4.527 0.002 0.000 0.332 210 F C 0.365 175.936 175.800 -0.381 0.000 1.103 210 F CA -0.768 57.087 58.000 -0.241 0.000 0.979 210 F CB 1.620 40.688 39.000 0.113 0.000 1.137 210 F HN 0.440 nan 8.300 nan 0.000 0.463 211 R N 2.061 122.574 120.500 0.022 0.000 2.548 211 R HA 0.583 4.924 4.340 0.002 0.000 0.280 211 R C -2.035 174.330 176.300 0.109 0.000 1.061 211 R CA -0.528 55.564 56.100 -0.012 0.000 0.915 211 R CB 1.661 31.856 30.300 -0.176 0.000 1.210 211 R HN 0.870 nan 8.270 nan 0.000 0.442 212 c N 4.712 123.244 118.600 -0.114 0.000 2.264 212 c HA 0.399 4.970 4.570 0.002 0.000 0.322 212 c C -0.249 173.691 174.090 -0.249 0.000 1.210 212 c CA -0.301 55.744 56.329 -0.473 0.000 1.539 212 c CB 0.770 42.764 42.510 -0.861 0.000 2.167 212 c HN 0.895 nan 8.230 nan 0.000 0.463 213 Q N 4.272 124.005 119.800 -0.112 0.000 2.257 213 Q HA 0.628 4.969 4.340 0.002 0.000 0.255 213 Q C -1.280 174.668 176.000 -0.086 0.000 0.920 213 Q CA -0.302 55.472 55.803 -0.048 0.000 0.927 213 Q CB 1.398 30.194 28.738 0.096 0.000 1.229 213 Q HN 0.718 nan 8.270 nan 0.000 0.433 214 V N 4.872 124.727 119.914 -0.098 0.000 2.376 214 V HA 0.211 4.332 4.120 0.002 0.000 0.287 214 V C -0.523 175.529 176.094 -0.071 0.000 1.015 214 V CA -0.662 61.577 62.300 -0.102 0.000 0.834 214 V CB 1.498 33.234 31.823 -0.144 0.000 1.001 214 V HN 0.781 nan 8.190 nan 0.000 0.428 215 Q N 4.088 123.857 119.800 -0.052 0.000 2.314 215 Q HA 0.419 4.760 4.340 0.002 0.000 0.257 215 Q C -1.409 174.548 176.000 -0.071 0.000 0.975 215 Q CA -0.472 55.283 55.803 -0.081 0.000 0.933 215 Q CB 0.969 29.651 28.738 -0.093 0.000 1.195 215 Q HN 0.666 nan 8.270 nan 0.000 0.426 216 F N 5.266 125.078 119.950 -0.230 0.000 2.388 216 F HA 0.299 4.827 4.527 0.002 0.000 0.358 216 F C -0.751 174.926 175.800 -0.205 0.000 1.122 216 F CA -0.663 57.234 58.000 -0.171 0.000 1.056 216 F CB 0.735 39.654 39.000 -0.133 0.000 1.155 216 F HN 0.557 nan 8.300 nan 0.000 0.461 217 H N 5.682 124.401 119.070 -0.585 0.000 2.782 217 H HA 0.327 4.883 4.556 0.002 0.000 0.285 217 H C 0.383 175.205 175.328 -0.844 0.000 1.093 217 H CA 0.284 56.039 56.048 -0.489 0.000 1.410 217 H CB 1.109 30.726 29.762 -0.241 0.000 1.439 217 H HN 0.927 nan 8.280 nan 0.000 0.469 218 G N 3.148 111.687 108.800 -0.435 0.000 3.434 218 G HA2 0.388 4.349 3.960 0.002 0.000 0.197 218 G HA3 0.388 4.349 3.960 0.002 0.000 0.197 218 G C -0.128 174.670 174.900 -0.170 0.000 1.559 218 G CA -0.478 44.445 45.100 -0.296 0.000 0.852 218 G HN 0.405 nan 8.290 nan 0.000 0.682 219 L N 0.891 122.056 121.223 -0.097 0.000 2.352 219 L HA 0.499 4.840 4.340 0.002 0.000 0.269 219 L C 0.803 177.634 176.870 -0.065 0.000 1.034 219 L CA -0.799 53.992 54.840 -0.081 0.000 0.806 219 L CB 2.078 44.092 42.059 -0.076 0.000 1.244 219 L HN 0.592 nan 8.230 nan 0.000 0.447 220 S N -0.721 114.952 115.700 -0.044 0.000 2.686 220 S HA 0.242 4.713 4.470 0.002 0.000 0.270 220 S C 0.662 175.248 174.600 -0.022 0.000 1.194 220 S CA -0.716 57.466 58.200 -0.030 0.000 0.990 220 S CB 1.071 64.258 63.200 -0.022 0.000 1.029 220 S HN 0.576 nan 8.310 nan 0.000 0.560 221 E N 0.466 120.658 120.200 -0.014 0.000 2.208 221 E HA -0.109 4.242 4.350 0.002 0.000 0.193 221 E C 1.682 178.287 176.600 0.008 0.000 0.988 221 E CA 0.837 57.234 56.400 -0.006 0.000 0.828 221 E CB -0.244 29.453 29.700 -0.005 0.000 0.763 221 E HN 0.844 nan 8.360 nan 0.000 0.478 222 E N 0.876 121.080 120.200 0.007 0.000 2.285 222 E HA -0.080 4.271 4.350 0.002 0.000 0.194 222 E C -0.163 176.455 176.600 0.029 0.000 0.997 222 E CA 0.061 56.469 56.400 0.014 0.000 0.845 222 E CB 0.297 30.000 29.700 0.005 0.000 0.782 222 E HN 0.105 nan 8.360 nan 0.000 0.491 223 D N 1.976 122.396 120.400 0.034 0.000 2.425 223 D HA 0.014 4.655 4.640 0.002 0.000 0.247 223 D C -0.352 176.016 176.300 0.113 0.000 1.147 223 D CA 0.550 54.589 54.000 0.065 0.000 0.879 223 D CB 0.904 41.739 40.800 0.058 0.000 1.179 223 D HN 0.020 nan 8.370 nan 0.000 0.456 224 K N 1.861 122.338 120.400 0.128 0.000 2.270 224 K HA 0.277 4.598 4.320 0.002 0.000 0.276 224 K C -0.188 176.582 176.600 0.283 0.000 1.023 224 K CA -0.284 56.095 56.287 0.153 0.000 0.955 224 K CB 1.711 34.264 32.500 0.089 0.000 0.975 224 K HN 0.459 nan 8.250 nan 0.000 0.471 225 W N 3.956 125.263 121.300 0.012 0.000 3.425 225 W HA 0.253 4.914 4.660 0.002 0.000 0.318 225 W C -2.629 173.897 176.519 0.011 0.000 1.201 225 W CA -1.925 55.429 57.345 0.015 0.000 1.212 225 W CB 1.297 30.769 29.460 0.021 0.000 1.355 225 W HN 0.448 nan 8.180 nan 0.000 0.515 226 P HA 0.025 nan 4.420 nan 0.000 0.266 226 P C 0.601 177.793 177.300 -0.180 0.000 1.193 226 P CA 0.547 63.419 63.100 -0.378 0.000 0.770 226 P CB 0.828 32.204 31.700 -0.539 0.000 0.836 227 E N 0.845 121.008 120.200 -0.061 0.000 2.204 227 E HA -0.108 4.243 4.350 0.002 0.000 0.194 227 E C 1.998 178.623 176.600 0.043 0.000 0.989 227 E CA 1.136 57.551 56.400 0.025 0.000 0.824 227 E CB -0.255 29.453 29.700 0.012 0.000 0.756 227 E HN 0.710 nan 8.360 nan 0.000 0.477 228 G N 0.985 109.782 108.800 -0.005 0.000 2.454 228 G HA2 -0.180 3.781 3.960 0.002 0.000 0.214 228 G HA3 -0.180 3.781 3.960 0.002 0.000 0.214 228 G C 0.905 175.853 174.900 0.080 0.000 1.217 228 G CA 0.196 45.306 45.100 0.018 0.000 0.799 228 G HN 0.204 nan 8.290 nan 0.000 0.538 229 S N 1.440 117.200 115.700 0.100 0.000 2.564 229 S HA 0.424 4.895 4.470 0.002 0.000 0.278 229 S C -2.425 172.489 174.600 0.522 0.000 1.333 229 S CA -1.210 57.155 58.200 0.276 0.000 1.048 229 S CB 1.011 64.386 63.200 0.292 0.000 0.900 229 S HN -0.012 nan 8.310 nan 0.000 0.505 230 P HA 0.181 nan 4.420 nan 0.000 0.271 230 P C -0.895 176.389 177.300 -0.027 0.000 1.216 230 P CA -0.342 62.864 63.100 0.178 0.000 0.771 230 P CB 0.331 32.072 31.700 0.068 0.000 0.864 231 K N 4.688 124.886 120.400 -0.338 0.000 2.379 231 K HA 0.144 4.465 4.320 0.002 0.000 0.284 231 K C -2.001 174.245 176.600 -0.591 0.000 1.044 231 K CA -1.538 54.176 56.287 -0.955 0.000 0.974 231 K CB -0.056 32.107 32.500 -0.561 0.000 0.962 231 K HN 0.290 nan 8.250 nan 0.000 0.474 232 P HA 0.028 nan 4.420 nan 0.000 0.238 232 P C -0.300 176.937 177.300 -0.105 0.000 1.794 232 P CA -0.416 62.519 63.100 -0.274 0.000 1.088 232 P CB 0.041 31.621 31.700 -0.200 0.000 1.923 233 V N -0.245 119.608 119.914 -0.102 0.000 3.596 233 V HA 0.423 4.544 4.120 0.002 0.000 0.288 233 V C 0.494 176.597 176.094 0.015 0.000 1.021 233 V CA -0.463 61.803 62.300 -0.056 0.000 1.020 233 V CB -0.446 31.332 31.823 -0.076 0.000 1.243 233 V HN 0.176 nan 8.190 nan 0.000 0.433 234 T N 3.525 118.056 114.554 -0.037 0.000 2.784 234 T HA 0.396 4.747 4.350 0.002 0.000 0.291 234 T C -0.062 174.603 174.700 -0.059 0.000 0.942 234 T CA 0.098 62.150 62.100 -0.080 0.000 1.161 234 T CB -0.551 68.242 68.868 -0.125 0.000 0.885 234 T HN 0.949 nan 8.240 nan 0.000 0.534 235 Q N 2.587 122.370 119.800 -0.028 0.000 2.462 235 Q HA 0.478 4.819 4.340 0.002 0.000 0.285 235 Q C -1.540 174.432 176.000 -0.046 0.000 1.035 235 Q CA -1.279 54.504 55.803 -0.033 0.000 0.799 235 Q CB 1.557 30.286 28.738 -0.015 0.000 1.452 235 Q HN 0.267 nan 8.270 nan 0.000 0.404 236 N N 1.482 120.144 118.700 -0.063 0.000 2.424 236 N HA 0.506 5.247 4.740 0.002 0.000 0.271 236 N C -1.151 174.314 175.510 -0.074 0.000 0.985 236 N CA -0.242 52.763 53.050 -0.075 0.000 0.921 236 N CB 1.313 39.742 38.487 -0.096 0.000 1.149 236 N HN 0.534 nan 8.380 nan 0.000 0.492 237 I N 1.161 121.686 120.570 -0.075 0.000 2.389 237 I HA 0.293 4.464 4.170 0.002 0.000 0.288 237 I C -0.078 175.989 176.117 -0.083 0.000 0.999 237 I CA -0.309 60.947 61.300 -0.075 0.000 1.129 237 I CB 1.427 39.381 38.000 -0.077 0.000 1.288 237 I HN 0.189 nan 8.210 nan 0.000 0.444 238 S N 3.959 119.614 115.700 -0.074 0.000 2.568 238 S HA 0.884 5.355 4.470 0.002 0.000 0.293 238 S C -0.655 173.917 174.600 -0.046 0.000 1.089 238 S CA -0.713 57.440 58.200 -0.078 0.000 0.945 238 S CB 2.187 65.332 63.200 -0.092 0.000 1.077 238 S HN 0.691 nan 8.310 nan 0.000 0.485 239 A N 2.055 124.847 122.820 -0.047 0.000 2.371 239 A HA 0.783 5.104 4.320 0.002 0.000 0.311 239 A C -0.747 176.853 177.584 0.026 0.000 1.068 239 A CA -0.802 51.232 52.037 -0.005 0.000 0.744 239 A CB 1.018 20.004 19.000 -0.022 0.000 1.239 239 A HN 0.835 nan 8.150 nan 0.000 0.435 240 E N 0.964 121.212 120.200 0.080 0.000 2.343 240 E HA 0.819 5.170 4.350 0.002 0.000 0.270 240 E C -0.747 175.940 176.600 0.145 0.000 0.895 240 E CA -1.030 55.414 56.400 0.075 0.000 0.767 240 E CB 2.262 32.022 29.700 0.099 0.000 1.248 240 E HN 1.091 nan 8.360 nan 0.000 0.440 241 A N 2.027 124.907 122.820 0.101 0.000 2.572 241 A HA 0.593 4.914 4.320 0.002 0.000 0.295 241 A C -1.686 176.048 177.584 0.249 0.000 1.072 241 A CA -0.832 51.392 52.037 0.311 0.000 0.691 241 A CB 1.276 20.506 19.000 0.384 0.000 1.291 241 A HN 0.649 nan 8.150 nan 0.000 0.404 242 W N 0.413 121.879 121.300 0.276 0.000 2.703 242 W HA 0.565 5.226 4.660 0.002 0.000 0.359 242 W C 0.719 177.165 176.519 -0.122 0.000 1.168 242 W CA -0.452 56.995 57.345 0.170 0.000 1.177 242 W CB 1.779 31.275 29.460 0.059 0.000 1.434 242 W HN 1.103 nan 8.180 nan 0.000 0.618 243 G N 1.533 110.345 108.800 0.020 0.000 2.441 243 G HA2 0.409 4.370 3.960 0.002 0.000 0.243 243 G HA3 0.409 4.370 3.960 0.002 0.000 0.243 243 G C -0.640 173.998 174.900 -0.436 0.000 1.281 243 G CA -0.410 44.413 45.100 -0.463 0.000 0.854 243 G HN 0.334 nan 8.290 nan 0.000 0.560 244 R N 0.974 121.043 120.500 -0.718 0.000 2.561 244 R HA 0.566 4.907 4.340 0.002 0.000 0.297 244 R C 0.305 176.572 176.300 -0.054 0.000 0.969 244 R CA -0.578 55.356 56.100 -0.277 0.000 0.879 244 R CB 2.075 32.296 30.300 -0.132 0.000 1.178 244 R HN 0.697 nan 8.270 nan 0.000 0.445 245 A N 0.000 122.848 122.820 0.047 0.000 2.254 245 A HA 0.000 4.321 4.320 0.002 0.000 0.244 245 A CA 0.000 52.102 52.037 0.108 0.000 0.836 245 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486